TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 967.193 | Formula: C49H82N4O15
H donors: 6 H acceptors: 8 LogP: 4.28 Rotable bonds: 15
Rule of 5 violations (Lipinski): 3
SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2O[C@@H](C)[C@@H]([C@](C2)(C)OC)O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C[C@H](NC(=O)[C@@H]([C@@H]([C@@]1(C)O)O)C)C)(C)OC/C=C/N[C@@H](Cc1ccc(cc1)[N+](=O)[O-])C
InChi: 1S/C49H82N4O15/c1-15-37-49(11,59)41(55)32(7)44(57)51-28(3)25-48(10,63-22-16-21-50-27(2)23-34-17-19-35(20-18-34)53(60)61)43(68-46-39(54)36(52(12)13)24-29(4)64-46)30(5)40(31(6)45(58)66-37)67-38-26-47(9,62-14)42(56)33(8)65-38/h16-21,27-33,36-43,46,50,54-56,59H,15,22-26H2,1-14H3,(H,51,57)/b21-16+/t27-,28-,29-,30+,31-,32-,33+,36+,37-,38-,39-,40+,41+,42+,43-,46+,47-,48-,49+/m1/s1
InChiKey: NIJOQCPQGUAWDE-FULOEPKQSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	RNA binding protein	0.0348	0.9179	1
Entamoeba histolytica	acetyltransferase, GNAT family	0.009	0.2048	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0038	0.062	0.2094
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0242	0.6266	1
Mycobacterium ulcerans	esterase/lipase LipP	0.0038	0.062	1
Plasmodium vivax	hypothetical protein, conserved	0.0038	0.062	0.2094
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0098	0.2273	1
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0022	0.0182	0.5
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0098	0.2273	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0038	0.062	1
Mycobacterium ulcerans	hypothetical protein	0.0038	0.062	1
Onchocerca volvulus		0.0038	0.062	0.5
Echinococcus multilocularis	geminin	0.0378	1	1
Schistosoma mansoni	ap endonuclease	0.0022	0.0182	0.0182
Loa Loa (eye worm)	cytochrome P450 family protein	0.0022	0.0191	0.0208
Mycobacterium tuberculosis	Probable hydrolase	0.0038	0.062	0.072
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0098	0.2273	1
Schistosoma mansoni	ap endonuclease	0.0022	0.0182	0.0182
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0323	0.8498	0.8498
Mycobacterium leprae	conserved hypothetical protein	0.0038	0.062	0.5
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0038	0.062	0.062
Loa Loa (eye worm)	hypothetical protein	0.0038	0.062	0.0675
Loa Loa (eye worm)	hypothetical protein	0.0038	0.062	0.0675
Loa Loa (eye worm)	acetyltransferase	0.0333	0.8755	0.9539
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0022	0.0182	0.0182
Schistosoma mansoni	tar DNA-binding protein	0.0348	0.9179	0.9179
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0098	0.2273	1
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0098	0.2273	0.2273
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0096	0.2227	0.2227
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0348	0.9179	1
Brugia malayi	Cytochrome P450 family protein	0.0022	0.0191	0.0208
Plasmodium falciparum	histone acetyltransferase GCN5	0.009	0.2048	1
Brugia malayi	beta-lactamase family protein	0.0038	0.062	0.0675
Mycobacterium tuberculosis	Probable esterase LipL	0.0038	0.062	0.072
Trichomonas vaginalis	D-aminoacylase, putative	0.0038	0.062	0.2094
Echinococcus multilocularis	tar DNA binding protein	0.0348	0.9179	0.9179
Brugia malayi	RNA recognition motif domain containing protein	0.0348	0.9179	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.0925	0.1007
Loa Loa (eye worm)	beta-lactamase	0.0038	0.062	0.0675
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0096	0.2227	0.2227
Trichomonas vaginalis	esterase, putative	0.0038	0.062	0.2094
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0333	0.8755	0.8755
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0038	0.062	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.0925	0.1007
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0096	0.2227	0.2427
Schistosoma mansoni	hypothetical protein	0.0378	1	1
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0497	0.0541
Echinococcus granulosus	tar DNA binding protein	0.0348	0.9179	0.9179
Trichomonas vaginalis	penicillin-binding protein, putative	0.0038	0.062	0.2094
Loa Loa (eye worm)	hypothetical protein	0.0038	0.062	0.0675
Schistosoma mansoni	hypothetical protein	0.0378	1	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0038	0.062	0.2094
Onchocerca volvulus		0.0038	0.062	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0096	0.2227	0.2227
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0038	0.062	0.0675
Leishmania major	hypothetical protein, conserved	0.0038	0.062	1
Schistosoma mansoni	tar DNA-binding protein	0.0348	0.9179	0.9179
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0096	0.2227	0.2427
Schistosoma mansoni	hypothetical protein	0.0033	0.0497	0.0497
Trichomonas vaginalis	D-aminoacylase, putative	0.0038	0.062	0.2094
Mycobacterium tuberculosis	Probable lipase LipE	0.0038	0.062	0.072
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0038	0.062	0.062
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0098	0.2273	1
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0022	0.0182	0.0182
Mycobacterium ulcerans	lipase LipD	0.0038	0.062	1
Giardia lamblia	Histone acetyltransferase GCN5	0.009	0.2048	1
Mycobacterium leprae	Probable lipase LipE	0.0038	0.062	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0348	0.9179	0.9179
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0022	0.0182	0.0198
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0038	0.062	0.072
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0925	0.1007
Mycobacterium tuberculosis	Conserved protein	0.0038	0.062	0.072
Brugia malayi	exodeoxyribonuclease III family protein	0.0022	0.0182	0.0198
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0038	0.062	0.0675
Toxoplasma gondii	ABC1 family protein	0.0038	0.062	0.2094
Loa Loa (eye worm)	RNA binding protein	0.0348	0.9179	1
Brugia malayi	follicle stimulating hormone receptor	0.0229	0.5909	0.6438
Trypanosoma brucei	hypothetical protein, conserved	0.0038	0.062	1
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0038	0.062	0.072
Mycobacterium tuberculosis	Conserved protein	0.0038	0.062	0.072
Mycobacterium tuberculosis	Probable lipase LipD	0.0038	0.062	0.072
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0022	0.0182	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0096	0.2227	0.2227
Brugia malayi	beta-lactamase	0.0038	0.062	0.0675
Schistosoma mansoni	tar DNA-binding protein	0.0348	0.9179	0.9179
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0096	0.2227	0.2227
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.0497	0.0541
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0038	0.062	0.072
Mycobacterium tuberculosis	Conserved protein	0.0038	0.062	0.072
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0333	0.8755	0.8755
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.0925	0.1007
Loa Loa (eye worm)	TAR-binding protein	0.0348	0.9179	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0038	0.062	1
Brugia malayi	TAR-binding protein	0.0348	0.9179	1
Brugia malayi	acetyltransferase, GNAT family protein	0.0333	0.8755	0.9539
Schistosoma mansoni	tar DNA-binding protein	0.0348	0.9179	0.9179
Onchocerca volvulus		0.0038	0.062	0.5
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0038	0.062	0.062
Loa Loa (eye worm)	hypothetical protein	0.0038	0.062	0.0675
Loa Loa (eye worm)	hypothetical protein	0.0038	0.062	0.0675
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0096	0.2227	0.2227
Loa Loa (eye worm)	hypothetical protein	0.0038	0.062	0.0675
Brugia malayi	beta-lactamase family protein	0.0038	0.062	0.0675
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0229	0.5909	0.6438
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0096	0.2227	0.2227
Echinococcus granulosus	beta LACTamase domain containing family member	0.0038	0.062	0.062
Mycobacterium ulcerans	beta-lactamase	0.0038	0.062	1

Activities

No activities found for this compound.

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?

In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.

In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

ChEMBL: CHEMBL1288433

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1195710